Investigation of the electronic structure of the TCNQ-TTF system. I. TCNQ and TTF monomers and dimers in the all-valence-electron approximation
作者： J. Ladik , A. Karpfen , G. Stollhoff , P. Fulde
DOI: 10.1016/0301-0104(75)87008-X
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摘要: Abstract Closed-shell and DODS CNDO/2 calculations have been performed for neutral charged TCNQ TTF monomers different dimers. For the sake of comparison calculation also corresponding TCNE molecules. The most important result obtained indicates a large splitting lowest unfilled level in going from monomer to stacked (TCNQ)2 dimer. same holds true HOMO (TTF)2 This that one should expect broad conduction band poly (TCNQ) chain valence (TTF) chain. In order test quality approximation scheme is attempted with existing experimental findings as well some MINDO results available theoretical predictions within schemes.
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